7,9,10-Trihydroxyoctadec-12-enoic acid
| Internal ID | 0e34fa5a-45dc-4c6d-9249-0acb57da8fcb |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 7,9,10-trihydroxyoctadec-12-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H34O5/c1-2-3-4-5-6-9-12-16(20)17(21)14-15(19)11-8-7-10-13-18(22)23/h6,9,15-17,19-21H,2-5,7-8,10-14H2,1H3,(H,22,23) |
| InChI Key | COUFLNCTYDKASK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H34O5 |
| Molecular Weight | 330.50 g/mol |
| Exact Mass | 330.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.02 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8198 | 81.98% |
| Caco-2 | - | 0.8495 | 84.95% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6666 | 66.66% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.7634 | 76.34% |
| OATP1B3 inhibitior | + | 0.9012 | 90.12% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9088 | 90.88% |
| BSEP inhibitior | - | 0.6305 | 63.05% |
| P-glycoprotein inhibitior | - | 0.8952 | 89.52% |
| P-glycoprotein substrate | - | 0.8028 | 80.28% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.6040 | 60.40% |
| CYP2D6 substrate | - | 0.8592 | 85.92% |
| CYP3A4 inhibition | - | 0.8345 | 83.45% |
| CYP2C9 inhibition | - | 0.8572 | 85.72% |
| CYP2C19 inhibition | - | 0.8463 | 84.63% |
| CYP2D6 inhibition | - | 0.8926 | 89.26% |
| CYP1A2 inhibition | + | 0.5407 | 54.07% |
| CYP2C8 inhibition | - | 0.8762 | 87.62% |
| CYP inhibitory promiscuity | - | 0.9362 | 93.62% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8720 | 87.20% |
| Carcinogenicity (trinary) | Non-required | 0.7240 | 72.40% |
| Eye corrosion | - | 0.9489 | 94.89% |
| Eye irritation | - | 0.8915 | 89.15% |
| Skin irritation | - | 0.5897 | 58.97% |
| Skin corrosion | - | 0.8969 | 89.69% |
| Ames mutagenesis | - | 0.9700 | 97.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6006 | 60.06% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7645 | 76.45% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.8520 | 85.20% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7972 | 79.72% |
| Acute Oral Toxicity (c) | IV | 0.6011 | 60.11% |
| Estrogen receptor binding | + | 0.7357 | 73.57% |
| Androgen receptor binding | - | 0.6615 | 66.15% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5732 | 57.32% |
| Aromatase binding | - | 0.6545 | 65.45% |
| PPAR gamma | + | 0.7209 | 72.09% |
| Honey bee toxicity | - | 0.9754 | 97.54% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9452 | 94.52% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.49% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.48% | 99.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.74% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.48% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.97% | 97.29% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.63% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.22% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.16% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.99% | 89.63% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 91.20% | 97.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.38% | 90.17% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 89.17% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.42% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.88% | 93.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.80% | 96.47% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.09% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.17% | 91.11% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 84.07% | 92.26% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.29% | 100.00% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 82.12% | 97.34% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.01% | 91.81% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.39% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163022582 |
| LOTUS | LTS0055173 |
| wikiData | Q103817911 |